3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid

C26H17F3N2O2 — CID 118577247

IUPAC3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1-c1nc(/C=C/c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C26H17F3N2O2/c27-26(28,29)22-16-19(15-14-17-8-3-1-4-9-17)30-24(31-22)23-20(18-10-5-2-6-11-18)12-7-13-21(23)25(32)33/h1-16H,(H,32,33)/b15-14+
InChIKeyCBOOTTGXBNMJAG-CCEZHUSRSA-N
MW446.43 g/mol
LogP6.70
Rot. Bonds5

About 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid

3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid (PubChem CID 118577247) has the molecular formula C26H17F3N2O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid
PubChem CID118577247
Molecular FormulaC26H17F3N2O2
Molecular Weight446.43 g/mol
Exact Mass446.12
IUPAC Name3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1-c1nc(/C=C/c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C26H17F3N2O2/c27-26(28,29)22-16-19(15-14-17-8-3-1-4-9-17)30-24(31-22)23-20(18-10-5-2-6-11-18)12-7-13-21(23)25(32)33/h1-16H,(H,32,33)/b15-14+
InChIKeyCBOOTTGXBNMJAG-CCEZHUSRSA-N
XLogP6.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid (CID 118577247) is 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccccc2)c1-c1nc(/C=C/c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid?
The InChIKey is CBOOTTGXBNMJAG-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H17F3N2O2/c27-26(28,29)22-16-19(15-14-17-8-3-1-4-9-17)30-24(31-22)23-20(18-10-5-2-6-11-18)12-7-13-21(23)25(32)33/h1-16H,(H,32,33)/b15-14+.
What are the key properties of 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid?
3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid has a molecular weight of 446.43 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 118577247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).